dioctan-2-yl pentanedioate

C21H40O4 — CID 71404705

IUPACdioctan-2-yl pentanedioate
SMILESCCCCCCC(C)OC(=O)CCCC(=O)OC(C)CCCCCC
InChIInChI=1S/C21H40O4/c1-5-7-9-11-14-18(3)24-20(22)16-13-17-21(23)25-19(4)15-12-10-8-6-2/h18-19H,5-17H2,1-4H3
InChIKeyNLRRFBDZLUBGSA-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.96
Rot. Bonds16

About dioctan-2-yl pentanedioate

dioctan-2-yl pentanedioate (PubChem CID 71404705) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is dioctan-2-yl pentanedioate.

Molecular Properties

Compound Namedioctan-2-yl pentanedioate
PubChem CID71404705
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Namedioctan-2-yl pentanedioate
SMILESCCCCCCC(C)OC(=O)CCCC(=O)OC(C)CCCCCC
InChIInChI=1S/C21H40O4/c1-5-7-9-11-14-18(3)24-20(22)16-13-17-21(23)25-19(4)15-12-10-8-6-2/h18-19H,5-17H2,1-4H3
InChIKeyNLRRFBDZLUBGSA-UHFFFAOYSA-N
XLogP5.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
nonan-2-yl butanoate
CID 551252
CID 165051980
CID 165051980
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
1-O-butyl 5-O-octan-2-yl pentanedioate
CID 91708573
5-O-octan-2-yl 1-O-octyl pentanedioate
CID 91706142
5-O-heptan-2-yl 1-O-tetradecyl pentanedioate
CID 91707759
29-tetradecanoyloxytriacontanoic acid
CID 175500043

Frequently Asked Questions

What is the IUPAC name of dioctan-2-yl pentanedioate?
The IUPAC name of dioctan-2-yl pentanedioate (CID 71404705) is dioctan-2-yl pentanedioate.
What is the SMILES notation for dioctan-2-yl pentanedioate?
The canonical SMILES for dioctan-2-yl pentanedioate is CCCCCCC(C)OC(=O)CCCC(=O)OC(C)CCCCCC.
What is the InChIKey of dioctan-2-yl pentanedioate?
The InChIKey is NLRRFBDZLUBGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-5-7-9-11-14-18(3)24-20(22)16-13-17-21(23)25-19(4)15-12-10-8-6-2/h18-19H,5-17H2,1-4H3.
What are the key properties of dioctan-2-yl pentanedioate?
dioctan-2-yl pentanedioate has a molecular weight of 356.55 g/mol, XLogP of 5.96, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctan-2-yl pentanedioate is sourced from PubChem (CID 71404705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).